National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CS2 (Carbon disulfide)

Experimental Electron Affinity is 0.79998 eV
Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
composite CBS-Q 0.479

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -5.032 0.637 0.086 0.827 0.218 0.218 0.447 0.383 0.383 0.087   0.314 0.185 0.090 0.198 0.267 0.468 0.360
density functional BLYP -5.354 0.100 -0.282 0.263 -0.078 -0.078 0.392 0.265 0.265 -0.134       -0.171 0.091      
B1B95 -4.914   -0.102 0.399 0.067 0.015 0.335 0.233 0.233 -0.053       -0.046 0.151   0.449  
B3LYP -4.987 0.443 0.039 0.605 0.218 0.219 0.603 0.507 0.507 0.146   0.432 0.342 0.130 0.342   0.661 0.574
B3LYPultrafine         0.218                         0.574
B3PW91 -4.906 0.549 0.149 0.663 0.282 0.282 0.582 0.499 0.499 0.208       0.228 0.370      
mPW1PW91 -4.883 0.612 0.169 0.692 0.336 0.336 0.636 0.547 0.511 0.221       0.279 0.412   0.668  
M06-2X     0.065   0.220                          
PBEPBE -5.248 0.273 -0.102 0.400 0.070 0.070 0.473 0.355 0.355 0.015     0.208 0.003 0.204   0.538 0.465
PBEPBEultrafine         0.070                          
PBE1PBE         0.269                          
HSEh1PBE   0.517     0.256                   0.343      
TPSSh         0.224   0.526     0.150         0.309      
wB97X-D     0.210   0.338   0.631   0.542     0.494   0.631 0.391     0.569
B97D3   0.310     0.059   0.427   0.342   0.366       0.186     0.411
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 -6.813 -0.523 -0.789 -0.312 -0.617 -0.616 -0.233 -0.336 -0.336 -0.378   -0.358 -0.188 -0.577 -0.197   0.117 0.106
MP2=FULL   -0.530     -0.636 -0.636 -0.255 -0.347 -0.347         -0.594 -0.245   0.100 0.060
MP3         -0.286   -0.286                      
MP3=FULL         -0.304   0.049                      
MP4         -0.582                   -0.100      
B2PLYP         -0.098                   0.126      
Configuration interaction CID         -0.182                          
CISD         -0.177                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.062     -0.235 -0.235 0.153 0.038 0.038         -0.197 0.213      
QCISD(T)         -0.381                          
Coupled Cluster CCD         -0.266                 -0.238        
CCSD         -0.221                          
CCSD(T)         -0.376                 -0.340 0.102   0.422 0.428
CCSD(T)=FULL         -0.395                 -0.357 0.051   0.405 0.377
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         0.997 0.399 1.039 0.401 0.753 0.637
density functional B3LYP         0.888 0.521 0.911 0.513 0.586 0.459
Moller Plesset perturbation MP2         -0.077 -0.290 -0.021 -0.276 -0.482 -0.526
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.